ACCESSION: MSBNK-BAFG-CSL23111010435
RECORD_TITLE: Amethopterin; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Amethopterin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₂N₈O₅
CH$EXACT_MASS: 454.1713
CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
CH$LINK: CAS 60388-53-6
CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 455.1786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a7i-6900000000-3561e765045d3063d7fd
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  42.0341 0.4 46
  43.0293 0.7 81
  52.0186 0.4 46
  53.0262 0.5 58
  54.033 1.1 127
  65.0379 0.9 104
  66.0211 1 116
  67.0301 0.8 92
  77.0144 0.9 104
  77.0391 3 348
  79.0296 2.9 336
  79.0538 1.4 162
  80.0245 2.1 243
  80.037 1.1 127
  92.0256 0.4 46
  94.0404 0.7 81
  104.0237 0.7 81
  105.0329 0.9 104
  106.0401 8.6 999
  106.0657 0.5 58
  107.0481 1.5 174
  118.0376 0.5 58
  121.0507 1.6 185
  132.0433 0.7 81
  133.0515 4.6 534
  134.06 1.2 139
  148.0594 0.6 69
  150.0802 0.7 81
  159.0542 0.6 69
  175.0716 1.6 185
//